(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid

C13H17NO2 — CID 98041254

IUPAC(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CN[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-13(2,12(15)16)14-8-11/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)/t11-,13+/m1/s1
InChIKeyAWFOGQQJYNUROX-YPMHNXCESA-N
MW219.28 g/mol
LogP1.92
Rot. Bonds2

About (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid

(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 98041254) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID98041254
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CN[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-13(2,12(15)16)14-8-11/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)/t11-,13+/m1/s1
InChIKeyAWFOGQQJYNUROX-YPMHNXCESA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylic acid
CID 117270263
2-methyl-4-phenylpiperidine-2-carboxylic acid
CID 117258341
(2S)-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 57368515
(2S,4S)-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
CID 125424433
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
3-[4-(4-methylphenyl)phenyl]azetidine
CID 154791478
2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82130864
5-methyl-5-(4-methylphenyl)pyrrolidin-3-ol;hydrochloride
CID 115036461
3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid
CID 82072113
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid (CID 98041254) is (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccc([C@H]2CN[C@](C)(C(=O)O)C2)cc1.
What is the InChIKey of (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AWFOGQQJYNUROX-YPMHNXCESA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-13(2,12(15)16)14-8-11/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)/t11-,13+/m1/s1.
What are the key properties of (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98041254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).